6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

C24H19F4N5O2S — CID 149314014

About 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 149314014) has the molecular formula C24H19F4N5O2S and a molecular weight of 517.51 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• PubChem CID: 149314014
• Molecular Formula: C24H19F4N5O2S
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.12
• IUPAC Name: 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• SMILES: O=C(CCC(F)(F)F)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1
• InChI: InChI=1S/C24H19F4N5O2S/c25-17-11-30-22(32-21(17)31-15-1-2-16-13(9-15)4-7-29-23(16)35)19-10-14-12-33(8-5-18(14)36-19)20(34)3-6-24(26,27)28/h1-2,4,7,9-11H,3,5-6,8,12H2,(H,29,35)(H,30,31,32)
• InChIKey: XZDUWBWWJJLGLZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The IUPAC name of 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 149314014) is 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The canonical SMILES for 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is O=C(CCC(F)(F)F)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1.

What is the InChIKey of 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The InChIKey is XZDUWBWWJJLGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2S/c25-17-11-30-22(32-21(17)31-15-1-2-16-13(9-15)4-7-29-23(16)35)19-10-14-12-33(8-5-18(14)36-19)20(34)3-6-24(26,27)28/h1-2,4,7,9-11H,3,5-6,8,12H2,(H,29,35)(H,30,31,32).

What are the key properties of 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 517.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 149314014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).